Research Catalog

A handbook of computational chemistry : a practical guide to chemical structure and energy calculations

Title
A handbook of computational chemistry : a practical guide to chemical structure and energy calculations / Tim Clark.
Author
Clark, Tim, 1949-
Publication
New York : Wiley, ©1985.

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Book/TextUse in library QD461 .C52 1985Off-site

Details

Description
x, 332 pages : illustrations; 24 cm
Summary
Although no training in theoretical chemistry is needed, the book does assume an adequate knowledge of symmetry operations and point groups, which are used throughout.
Subject
  • Molecular structure > Computer programs
  • Molecular structure > Computer programs
  • MO-Rechnung
  • MO-Theorie
  • Molekülstruktur
  • Programm
  • Strukturaufklärung
  • Computational chemistry
  • Computational chemistry
  • Chemische structuur
  • Elektronenbanen
  • Ab initio berekeningen
Note
  • "A Wiley-Interscience publication."
Bibliography (note)
  • Includes bibliographies and index.
Contents
Machine derived contents note: Chapter 1. Chemical Calculations -- 1.1. Introduction -- 1.2. The Program -- Chapter 2. Molecular Mechanics -- 2.1. Introduction -- 2.2. Applications and Parametrization -- 2.3. The MMP2 Program: Input and Output Examples -- References -- Chapter 3. Molecular Orbital Theory -- 3.1. Introduction -- 3.2. How the Programs Work -- 3.3. Geometries: The Z-Matrix -- 3.4. Geometry Optimization -- 3.5. Potential Surfaces -- 3.6. Qualitative Molecular Orbital Theory -- 3.7. Literature -- References -- Chapter 4. Semiempirical Methods -- 4.1. Semiempirical Molecular Orbital Theory -- 4.2. Mindo/3 -- 4.3. Mndo -- 4.4. MOPAC Input and Output -- 4.5. MINDO/3 and MNDO Subject Index -- References -- Chapter 5. Ab Initio Methods -- 5.1. Ab Initio Molecular Orbital Theory -- 5.2. The GAUSSIAN Programs -- 5.3. GAUSSIAN82 Input and Output Examples -- 5.4. Electron Correlation -- References -- Appendixes -- A. MOPAC Z-Matrices for Chapter 3 -- B. Other Useful Programs -- C. Bond Length Tables -- Index.
ISBN
  • 0471882119
  • 9780471882114
LCCN
84027055
OCLC
  • ocm11519331
  • 11519331
  • SCSB-619465
Owning Institutions
Princeton University Library